CID 494208

27020-28-6

Structural Information

Molecular Formula
C16H10ClN3OS
SMILES
C1=CC=C(C=C1)C2=[N+](C(=NC3=C2C=C(C=C3)Cl)CSC#N)[O-]
InChI
InChI=1S/C16H10ClN3OS/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)20(21)15(19-14)9-22-10-18/h1-8H,9H2
InChIKey
YROBDNZTTZNXLP-UHFFFAOYSA-N
Compound name
(6-chloro-3-oxido-4-phenylquinazolin-3-ium-2-yl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.02332 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03060 178.6
[M+Na]+ 350.01254 190.6
[M-H]- 326.01604 181.0
[M+NH4]+ 345.05714 189.8
[M+K]+ 365.98648 177.3
[M+H-H2O]+ 310.02058 168.3
[M+HCOO]- 372.02152 185.8
[M+CH3COO]- 386.03717 207.1
[M+Na-2H]- 347.99799 182.6
[M]+ 327.02277 175.1
[M]- 327.02387 175.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.